Regensburg 2013 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 64: Focus Session: Frontiers of electronic structure theory V (O, joinly with HL, TT)

HL 64.8: Vortrag

Mittwoch, 13. März 2013, 18:00–18:15, H36

Van der Waals interactions in Density Functional Theory and Linear-scaling Density Functional Theory — •Lampros Andrinopoulos, Nicholas D. M. Hine, and Arash A. Mostofi — Imperial College London, London, United Kingdom

Semilocal functionals in Density Functional Theory (DFT) achieve high accuracy simulating a wide range of systems, but miss the effect of dispersion (vdW) interactions, important in weakly bound systems. We study two different methods to include vdW in DFT: First, we investigate a recent approach [1] to evaluate the vdW contribution to the total energy using maximally-localized Wannier functions. Using a set of simple dimers, we show that it has a number of shortcomings that hamper its predictive power; we then develop and implement a series of improvements [2] and obtain binding energies and equilibrium geometries in closer agreement to quantum-chemical coupled-cluster calculations. Second, we implement the vdW-DF functional [3], using Soler's method [4], within ONETEP [5], a linear-scaling DFT code, and apply it to a range of systems. This method within a linear-scaling DFT code allows the simulation of weakly bound systems of larger scale, such as organic/inorganic interfaces, biological systems and implicit solvation models. [1] P. Silvestrelli, J.P.C. A 113, 5224 (2009). [2] L. Andrinopoulos et al, J.C.P. 135, 154105 (2011). [3] M. Dion et al, P.R.L. 92, 246401 (2004). [4] G. Roman-Perez, J.M. Soler, P.R.L. 103, 096102 (2009). [5] C. Skylaris et al, J.C.P. 122, 084119 (2005).